Martial Boggio-Pasqua

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Fluorescent proteins have been widely used as genetically encodable fusion tags for biological imaging. Recently, a new class of fluorescent proteins was discovered that can be reversibly light-switched between a fluorescent and a non-fluorescent state. Such proteins can not only provide nanoscale resolution in far-field fluorescence optical microscopy much(More)
Journal of the American Chemical Society is published by the American Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 Communication Ultrafast Deactivation Channel for Thymine Dimerization Martial Boggio-Pasqua, Gerrit Groenhof, Lars V. Schfer, Helmut Grubmller, and Michael A. Robb J. Am. Chem. Soc., 2007, 129 (36), 10996-10997• DOI:(More)
Multiconfigurational ab initio calculations and QM/MM molecular dynamics simulations of a photoexcited cytosine-guanine base pair in both gas phase and embedded in the DNA provide detailed structural and dynamical insights into the ultrafast radiationless deactivation mechanism. Photon absorption promotes transfer of a proton from the guanine to the(More)
We have performed excited-state dynamics simulations of a Photoactive Yellow Protein chromophore analogue in water. The results of the simulations demonstrate that in water the chromophore predominantly undergoes single-bond photoisomerization, rather than double-bond photoisomerization. Despite opposite charge distributions in the chromophore,(More)
We present in this article a detailed study of the photophysics of the Ru(bpy)(3)(2+) complex based on a formalism using density functional theory and an a posteriori treatment of the spin-orbit coupling. The absorption and emission spectra were computed and a very good agreement was obtained with the available experimental data. This work also reveals for(More)
Journal of the American Chemical Society is published by the American Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 Communication Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein Gerrit Groenhof, Lars V. Schfer, Martial Boggio-Pasqua, Helmut Grubmller, and Michael A. Robb J. Am. Chem. Soc., 2008, 130(More)
How much time does it take for a wavepacket to roam on a multidimensional potential energy surface? This combined theoretical and pump-probe femtosecond time experiment on 2-hydroxypyridine proposes an answer. Bypassing the well-established transition state and conical intersection relaxation pathways, this molecular system undergoes relaxation into the S1(More)
The ground and excited states of iron(II) bis(dipyridylbenzene) were probed by means of DFT and TDDFT. In comparison to the well-known Fe(tpy)2(2+), this neutral complex should not suffer from ligand loss, and it displays a better absorption profile in the visible region. The relative energies of the spectroscopically relevant excited states ((3)MLCT,(More)
A mechanism accounting for the photochromic properties of dimethyldihydropyrene (DHP)/metacyclophanediene (CPD) is proposed based on high-level CASSCF/CASPT2 ab initio calculations. The very low ring-opening quantum yield observed upon irradiation of DHP is explained by the quenching of the photoisomerization channel by internal conversion of the initially(More)